AMBER Archive (2006)

Subject: Re: AMBER: AMD 64 Installation / configuration clarification

From: David LeBard (david.lebard_at_asu.edu)
Date: Thu Jun 08 2006 - 14:57:18 CDT

Hi Seth,

>From my experience with Sander and 64-bit opterons, the "-m32" flag does
not help as it forces your c compiler to compile for a 32-bit
environment, while ifort is most likely optimizing for a 64-bit memory
space. Below is my copy of the C compiler section from config.h which
has worked fine with mixed gcc/ifort and gcc/pgf90 for serial and
parallel versions.

By the way, where exactly does the error occur? It may be helpful to
send a brief selection of the compilation errors to the group to help
track down where the problem comes from.

Good luck,

David LeBard
Dept. of Chemistry and Biochemistry
Arizona State University

... selection of config.h...
#------------------------------------------------------------------------------
# C compiler
#------------------------------------------------------------------------------
CC= gcc
CPLUSPLUS=g++
ALTCC=gcc
CFLAGS=-O2 $(AMBERBUILDFLAGS)
ALTCFLAGS= $(AMBERBUILDFLAGS)
CPPFLAGS= $(AMBERBUILDFLAGS)

...

On Thu, 2006-06-08 at 12:09, sethl_at_gatech.edu wrote:
> --
>
> Dear All,
>
> I have managed to get Amber 8 working but upon trying again and reinstalling,
> the Sander install was giving me fits. I am running an AMD 64 bit machine,
> RedHat Linux WS 4, and Intel iFort compilier.
>
> Previously, I did a ./configure -static ifort but modified the config.h with a
> CC=gcc -m32 inorder to get leap to compile but Sander wasn't running properly.
> Then I changed the config.h and went back and reinstalled Sander successfully -
> all test cases passing.
>
> When I tried to do all of this again, Sander would not compile. I've read the
> file on compiling on 64 bit machines but I didn't get much from it. I would
> really like to know the best way to install and configure Amber 8 for my
> particular environment. What compiliers, flags, mods, and tweaks should I be
> making to untilize my resources most effectively.
>
> Thank you always,
> Seth Lilavivat
> Georgia Institute of Technology
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